Mn3Au
Traditional Materials TRAMP-ID: mp-640079 · Space group: P4/mmm (#123)
Basic Information
Formula
Mn3Au
MP-ID
mp-640079
Elements
2
Sites
12
Density
9.9429
g/cm³
Volume
181.26
ų
Cell a
4.4192
Å
Cell b
4.4192
Å
Cell c
9.2813
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.53 | 9.2813 | 9.5 | (0,0,1) |
| 19.13 | 4.6407 | 22.8 | (0,0,2) |
| 20.09 | 4.4192 | 4.9 | (1,0,0) |
| 22.28 | 3.9900 | 7.4 | (1,0,1) |
| 27.88 | 3.2003 | 5.0 | (1,0,2) |
| 28.57 | 3.1249 | 2.2 | (1,1,0) |
| 28.86 | 3.0938 | 1.1 | (0,0,3) |
| 30.18 | 2.9615 | 35.6 | (1,1,1) |
| 34.61 | 2.5920 | 3.7 | (1,1,2) |
| 35.42 | 2.5344 | 2.6 | (1,0,3) |
| 38.81 | 2.3203 | 5.2 | (0,0,4) |
| 40.84 | 2.2096 | 51.1 | (2,0,0) |
| 41.05 | 2.1985 | 100.0 | (1,1,3) |
| 42.03 | 2.1495 | 1.4 | (2,0,1) |
| 44.08 | 2.0544 | 1.2 | (1,0,4) |
| 45.46 | 1.9950 | 11.1 | (2,0,2) |
| 45.92 | 1.9763 | 1.3 | (2,1,0) |
| 47.01 | 1.9330 | 2.3 | (2,1,1) |
| 50.17 | 1.8183 | 2.2 | (2,1,2) |
| 50.78 | 1.7981 | 1.0 | (2,0,3) |
| 55.15 | 1.6655 | 1.6 | (2,1,3) |
| 57.60 | 1.6001 | 7.0 | (2,0,4) |
| 57.77 | 1.5959 | 5.2 | (1,1,5) |
| 59.13 | 1.5624 | 16.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.15535
eV/atom
Energy/atom
-23.50339
eV/atom
Energy above Hull
0.3423
eV/atom
Uncorrected Energy
-7.3891
eV/atom
Volume/atom
15.10
ų
c/a Ratio
2.1002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
31.8606
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.175770
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Binary Alloy
Matrix Element
Mn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640079
Reference Citation
The crystal structure and related material properties of Mn3Au were obtained from the Materials Project database (MP-ID: mp-640079, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41922900
_cell_length_b 4.41922900
_cell_length_c 9.28129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Au
_chemical_formula_sum 'Mn9 Au3'
_cell_volume 181.25980013
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.67772700 1.0
Mn Mn1 1 0.50000000 0.50000000 0.32227300 1.0
Mn Mn2 1 0.50000000 0.00000000 0.16458000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.16458000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.32759900 1.0
Mn Mn5 1 0.50000000 0.00000000 0.83542000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.67240100 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.83542000 1.0
Au Au9 1 0.50000000 0.00000000 0.50000000 1.0
Au Au10 1 0.00000000 0.00000000 0.00000000 1.0
Au Au11 1 0.00000000 0.50000000 0.50000000 1.0
